N-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-5-cyclopropyl-1-methylpyrazole-4-carboxamide

C18H20ClFN4O — CID 138996050

IUPACN-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-5-cyclopropyl-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)C2)c1C1CC1
InChIInChI=1S/C18H20ClFN4O/c1-23-17(11-2-3-11)14(9-21-23)18(25)22-12-6-7-24(10-12)13-4-5-15(19)16(20)8-13/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,22,25)
InChIKeyAJAFVPBKWACWAU-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.10
Rot. Bonds4

About N-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-5-cyclopropyl-1-methylpyrazole-4-carboxamide

N-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-5-cyclopropyl-1-methylpyrazole-4-carboxamide (PubChem CID 138996050) has the molecular formula C18H20ClFN4O and a molecular weight of 362.84 g/mol. Its IUPAC name is N-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-5-cyclopropyl-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-5-cyclopropyl-1-methylpyrazole-4-carboxamide
PubChem CID138996050
Molecular FormulaC18H20ClFN4O
Molecular Weight362.84 g/mol
Exact Mass362.13
IUPAC NameN-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-5-cyclopropyl-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)C2)c1C1CC1
InChIInChI=1S/C18H20ClFN4O/c1-23-17(11-2-3-11)14(9-21-23)18(25)22-12-6-7-24(10-12)13-4-5-15(19)16(20)8-13/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,22,25)
InChIKeyAJAFVPBKWACWAU-UHFFFAOYSA-N
XLogP3.10
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-5-cyclopropyl-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-5-cyclopropyl-1-methylpyrazole-4-carboxamide (CID 138996050) is N-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-5-cyclopropyl-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-5-cyclopropyl-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-5-cyclopropyl-1-methylpyrazole-4-carboxamide is Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)C2)c1C1CC1.
What is the InChIKey of N-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-5-cyclopropyl-1-methylpyrazole-4-carboxamide?
The InChIKey is AJAFVPBKWACWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O/c1-23-17(11-2-3-11)14(9-21-23)18(25)22-12-6-7-24(10-12)13-4-5-15(19)16(20)8-13/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,22,25).
What are the key properties of N-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-5-cyclopropyl-1-methylpyrazole-4-carboxamide?
N-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-5-cyclopropyl-1-methylpyrazole-4-carboxamide has a molecular weight of 362.84 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]-5-cyclopropyl-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 138996050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).